2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid

C9H9FN2O2S2 — CID 139721442

IUPAC2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid
SMILESO=[N+]([O-])c1ccc(CCNC(=S)S)c(F)c1
InChIInChI=1S/C9H9FN2O2S2/c10-8-5-7(12(13)14)2-1-6(8)3-4-11-9(15)16/h1-2,5H,3-4H2,(H2,11,15,16)
InChIKeyXQZGIMJMTZKQBO-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.08
Rot. Bonds4

About 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid

2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid (PubChem CID 139721442) has the molecular formula C9H9FN2O2S2 and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid
PubChem CID139721442
Molecular FormulaC9H9FN2O2S2
Molecular Weight260.31 g/mol
Exact Mass260.01
IUPAC Name2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid
SMILESO=[N+]([O-])c1ccc(CCNC(=S)S)c(F)c1
InChIInChI=1S/C9H9FN2O2S2/c10-8-5-7(12(13)14)2-1-6(8)3-4-11-9(15)16/h1-2,5H,3-4H2,(H2,11,15,16)
InChIKeyXQZGIMJMTZKQBO-UHFFFAOYSA-N
XLogP2.08
TPSA55.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[2-(2-fluoro-4-nitrophenyl)ethyl]-2-hydroxypropanamide
CID 164545051
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
2-(2-fluoro-4-nitrophenyl)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 97087035
2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 31746360
2-(4-nitrophenyl)ethylthiourea
CID 24973175
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
N-[2-(2-fluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 62589948
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
CID 141036087

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid (CID 139721442) is 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid is O=[N+]([O-])c1ccc(CCNC(=S)S)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid?
The InChIKey is XQZGIMJMTZKQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2S2/c10-8-5-7(12(13)14)2-1-6(8)3-4-11-9(15)16/h1-2,5H,3-4H2,(H2,11,15,16).
What are the key properties of 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid?
2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid has a molecular weight of 260.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenyl)ethylcarbamodithioic acid is sourced from PubChem (CID 139721442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).